#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013126.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013126_Fobs loop_ _publ_author_name 'Merz, Klaus' _publ_section_title ; Secondary interactions in 1-iodo-3-nitrobenzene and 1-iodo-3,5-dinitrobenzene ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o65 _journal_page_last o67 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.766 _cell_angle_gamma 90.000 _cell_length_a 13.8419 _cell_length_b 8.1635 _cell_length_c 15.2880 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7105 _[local]_cod_data_source_file dn1017IIIsup3.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' md993t in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 651.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 425066.44 383867.34 28118.29 o 6 0 0 37473.91 35312.71 1906.04 o 8 0 0 27726.92 28092.03 1528.27 o 10 0 0 30615.84 31601.04 1727.11 o 12 0 0 40.55 76.77 46.98 o 14 0 0 6211.08 6418.21 381.31 o 16 0 0 1338.54 1176.77 113.24 o 18 0 0 305.87 -31.43 481.75 o 1 1 0 2297.14 2470.04 138.11 o 3 1 0 689.79 774.18 47.66 o 9 1 0 1568.13 1436.15 81.85 o 11 1 0 5189.33 5001.96 208.50 o 13 1 0 119.80 181.95 39.34 o 15 1 0 1575.94 1385.21 81.86 o 17 1 0 7.27 119.38 81.96 o 19 1 0 226.72 122.84 126.68 o 0 2 0 167240.08 165701.50 11226.20 o 2 2 0 3359.32 3868.86 226.48 o 4 2 0 56611.63 58596.53 3151.45 o 6 2 0 23609.45 18663.63 1389.60 o 8 2 0 1626.44 1565.17 85.73 o 10 2 0 22140.69 18897.26 1044.70 o 12 2 0 946.31 940.99 72.59 o 14 2 0 6519.16 5853.98 529.74 o 16 2 0 1195.69 1474.05 214.97 o 1 3 0 62990.49 61585.84 2682.39 o 3 3 0 25364.72 28542.06 1713.97 o 7 3 0 335.01 356.84 58.85 o 9 3 0 7972.18 7306.29 434.19 o 11 3 0 4619.90 3815.17 195.01 o 13 3 0 198.57 196.42 58.06 o 15 3 0 1684.71 1527.49 134.99 o 17 3 0 377.85 16.77 431.85 o 0 4 0 7950.48 8899.34 497.11 o 2 4 0 118.33 135.47 38.33 o 4 4 0 3952.05 4986.73 675.61 o 6 4 0 103.53 110.26 24.03 o 8 4 0 699.02 889.37 64.15 o 10 4 0 4.90 -23.51 42.42 o 12 4 0 44.35 45.64 59.95 o 14 4 0 28.48 84.45 115.16 o 16 4 0 0.54 -136.66 276.38 o 1 5 0 17147.22 16463.45 638.15 o 3 5 0 3367.74 3200.90 206.24 o 5 5 0 12870.47 12048.08 683.23 o 7 5 0 2853.65 2863.65 272.55 o 9 5 0 4585.85 4322.35 395.38 o 11 5 0 6270.46 5919.23 533.58 o 13 5 0 228.66 149.16 207.29 o 15 5 0 2501.04 1908.38 353.16 o 17 5 0 130.59 -33.39 262.95 o 0 6 0 14562.67 14056.46 776.24 o 2 6 0 621.89 754.33 71.94 o 4 6 0 7207.42 7181.73 424.48 o 6 6 0 3774.07 3623.22 246.60 o 8 6 0 906.31 1096.92 132.08 o 10 6 0 2862.42 2817.23 231.95 o 12 6 0 4.53 -46.06 107.48 o 14 6 0 420.99 423.27 129.38 o 16 6 0 30.25 -98.29 161.22 o 1 7 0 5641.25 5211.20 321.64 o 3 7 0 1487.88 1474.23 132.14 o 5 7 0 5109.61 4547.69 290.44 o 7 7 0 59.96 48.84 67.94 o 9 7 0 2256.28 2074.91 343.56 o 11 7 0 422.21 375.47 232.24 o 13 7 0 381.02 471.20 138.25 o 15 7 0 176.30 191.93 264.87 o 0 8 0 12557.98 12045.76 1005.73 o 2 8 0 623.89 756.47 89.45 o 4 8 0 5749.04 5614.03 350.03 o 6 8 0 3801.71 4192.88 347.40 o 8 8 0 379.51 523.93 110.07 o 10 8 0 3211.03 3215.80 251.35 o 12 8 0 80.45 175.39 123.89 o 1 9 0 17.94 7.78 48.63 o 3 9 0 6.68 72.55 53.48 o 5 9 0 5.06 5.76 82.53 o 7 9 0 16.23 -24.09 63.40 o 9 9 0 54.85 103.64 126.68 o 11 9 0 26.83 180.11 182.34 o 0 10 0 2500.55 2333.91 249.51 o 2 10 0 125.42 147.00 68.86 o 4 10 0 1275.12 1218.25 119.06 o 6 10 0 787.94 996.19 124.51 o 8 10 0 176.34 294.90 91.22 o 1 11 0 370.51 353.04 90.90 o 3 11 0 54.37 28.69 77.04 o 5 11 0 198.36 250.72 90.66 o -19 1 1 94.46 76.79 89.58 o -17 1 1 2015.74 798.44 226.48 o -15 1 1 3441.36 3339.53 229.35 o -13 1 1 3286.88 2978.58 136.92 o -11 1 1 26013.41 25263.90 1145.41 o -9 1 1 1373.88 1304.25 68.00 o -7 1 1 72198.63 67471.68 3651.01 o -5 1 1 93.22 120.67 18.70 o -3 1 1 44711.00 47288.83 2099.37 o -1 1 1 39429.16 37841.63 2048.41 o 3 1 1 115966.45 121194.33 5259.50 o 7 1 1 31081.19 30119.51 1313.52 o 9 1 1 12032.61 11739.37 524.11 o 11 1 1 657.15 779.25 55.03 o 13 1 1 4173.68 4283.54 185.81 o 15 1 1 419.16 547.60 57.30 o 17 1 1 300.09 482.86 75.35 o -18 2 1 216.56 98.63 296.14 o -16 2 1 761.97 718.70 205.56 o -14 2 1 26.05 110.12 74.85 o -12 2 1 3579.50 3157.02 158.46 o -10 2 1 5635.78 5033.36 201.23 o -8 2 1 5807.66 5490.16 221.00 o -6 2 1 23228.69 21204.83 1712.05 o -4 2 1 8.66 77.62 57.58 o -2 2 1 22481.82 20657.45 1125.15 o 0 2 1 34313.36 36061.68 1378.99 o 2 2 1 6896.82 6970.72 307.92 o 4 2 1 47019.80 47538.76 2068.99 o 6 2 1 620.57 644.93 60.96 o 8 2 1 12982.13 12208.98 475.67 o 10 2 1 7002.94 6244.96 343.52 o 12 2 1 992.76 1015.07 65.71 o 14 2 1 4066.75 4173.96 182.78 o 16 2 1 35.15 97.84 67.40 o 18 2 1 791.14 967.35 195.77 o -17 3 1 234.61 108.63 251.26 o -15 3 1 566.66 527.12 120.95 o -13 3 1 251.85 274.68 68.86 o -11 3 1 4992.77 4500.52 189.43 o -9 3 1 5.46 47.15 31.50 o -7 3 1 12455.61 13209.11 722.16 o -5 3 1 1666.81 1712.69 105.15 o -3 3 1 4398.89 4625.60 269.99 o -1 3 1 13471.10 13654.16 1017.25 o 1 3 1 732.22 773.87 44.39 o 3 3 1 20809.91 22761.47 992.69 o 7 3 1 4858.12 4863.76 224.38 o 9 3 1 1795.03 1708.24 117.46 o 11 3 1 60.99 65.79 37.68 o 13 3 1 606.91 544.55 67.32 o 15 3 1 144.59 110.94 55.69 o 17 3 1 84.13 147.44 89.08 o -16 4 1 1826.86 1666.19 181.06 o -14 4 1 63.87 23.03 88.87 o -12 4 1 6336.06 4738.27 316.00 o -10 4 1 7657.76 6663.94 579.64 o -8 4 1 6465.66 6230.17 537.41 o -6 4 1 28478.56 25946.78 1429.18 o -4 4 1 1970.32 3270.55 299.42 o -2 4 1 21403.73 20171.19 1104.90 o 0 4 1 70232.84 74658.44 2853.89 o 2 4 1 3858.87 3762.88 202.90 o 4 4 1 83646.16 90611.85 3925.02 o 6 4 1 1783.77 1869.43 188.10 o 8 4 1 24693.09 24472.12 1329.92 o 10 4 1 8965.97 8490.46 491.04 o 12 4 1 2501.64 2194.20 186.18 o 14 4 1 4640.78 4276.40 351.24 o 16 4 1 2.11 -11.52 130.51 o -17 5 1 78.48 70.98 137.67 o -15 5 1 29.09 -60.92 108.39 o -13 5 1 24.38 -106.91 224.56 o -11 5 1 449.73 659.62 115.63 o -9 5 1 277.20 256.24 80.88 o -7 5 1 1586.47 1826.51 156.18 o -5 5 1 2382.21 2525.17 178.16 o -3 5 1 984.97 1110.30 94.96 o -1 5 1 4326.84 4345.92 177.12 o 1 5 1 18.44 28.07 16.86 o 3 5 1 1955.89 1942.37 188.10 o 5 5 1 891.11 1139.27 203.45 o 7 5 1 11.84 3.96 55.66 o 9 5 1 1087.23 1302.07 106.99 o 11 5 1 270.53 283.74 103.64 o 13 5 1 382.25 531.14 93.38 o 15 5 1 175.74 249.51 145.87 o -16 6 1 577.33 427.19 147.41 o -14 6 1 38.31 -60.94 108.62 o -12 6 1 1696.58 1362.73 188.10 o -10 6 1 2767.50 2609.57 274.47 o -8 6 1 1645.17 1703.91 305.17 o -6 6 1 9905.46 10239.19 806.12 o -4 6 1 181.35 249.41 63.20 o -2 6 1 9602.48 9499.28 443.07 o 0 6 1 11152.67 11405.57 446.54 o 2 6 1 3403.04 3134.15 199.49 o 4 6 1 15585.62 15989.78 896.96 o 6 6 1 39.97 99.81 69.10 o 8 6 1 5679.75 5005.63 452.96 o 10 6 1 2162.80 2103.59 234.16 o 12 6 1 761.10 940.48 180.42 o 14 6 1 1508.18 1409.05 299.42 o -15 7 1 483.72 684.27 165.06 o -13 7 1 192.97 133.39 118.50 o -11 7 1 3188.82 2974.25 236.91 o -9 7 1 301.82 134.04 87.76 o -7 7 1 7115.36 7557.36 457.31 o -5 7 1 4594.20 4619.12 474.08 o -3 7 1 2677.01 2570.73 141.06 o -1 7 1 12718.25 12605.71 736.94 o 1 7 1 377.58 556.78 71.89 o 3 7 1 10754.90 10659.37 500.11 o 5 7 1 3413.09 3763.26 253.52 o 7 7 1 1451.78 1635.93 289.82 o 9 7 1 3421.20 3179.02 242.08 o 11 7 1 78.29 35.93 94.24 o 13 7 1 1126.21 1165.06 188.11 o -12 8 1 53.94 198.47 120.89 o -10 8 1 256.54 492.01 121.44 o -8 8 1 86.91 92.95 82.53 o -6 8 1 689.89 954.26 230.32 o -4 8 1 145.65 65.85 51.64 o -2 8 1 1095.43 1035.60 106.99 o 0 8 1 117.73 92.46 55.66 o 2 8 1 1131.25 856.41 85.21 o 4 8 1 41.46 7.35 46.98 o 6 8 1 464.81 432.99 92.95 o 8 8 1 0.60 -16.03 84.86 o 10 8 1 54.77 164.47 105.34 o 12 8 1 11.26 31.15 117.40 o -11 9 1 1070.64 1774.13 476.00 o -9 9 1 27.14 72.93 122.84 o -7 9 1 2135.75 2090.20 163.80 o -3 9 1 579.95 834.05 98.82 o -1 9 1 4085.14 3942.41 260.58 o 1 9 1 376.04 392.42 74.61 o 3 9 1 3935.96 3764.79 250.98 o 5 9 1 2063.27 1711.17 142.02 o 7 9 1 652.45 849.44 110.40 o 9 9 1 2260.30 2115.11 253.35 o 11 9 1 11.29 231.68 207.29 o -8 10 1 46.03 196.69 85.21 o -6 10 1 504.67 613.05 99.61 o -4 10 1 24.95 -22.70 92.13 o -2 10 1 324.89 469.89 84.14 o 0 10 1 675.28 763.43 105.86 o 2 10 1 31.67 55.37 63.40 o 4 10 1 892.62 1170.61 197.69 o 6 10 1 87.08 137.25 117.08 o 8 10 1 180.50 183.42 178.50 o -5 11 1 674.36 758.27 115.87 o -3 11 1 163.20 347.65 124.76 o -1 11 1 819.22 900.72 119.34 o 1 11 1 6.31 -35.45 69.18 o 3 11 1 338.89 363.98 193.85 o 5 11 1 37.52 -49.39 81.29 o -18 0 2 1571.61 1206.81 249.51 o -16 0 2 1346.43 1216.81 378.11 o -14 0 2 2581.29 2365.66 380.03 o -12 0 2 15309.24 15496.73 1274.44 o -10 0 2 363.58 351.24 140.11 o -8 0 2 63886.96 64616.39 5159.18 o -6 0 2 26966.77 25513.46 1289.76 o -4 0 2 94798.19 81390.30 3385.31 o -2 0 2 33427.91 28149.00 2072.88 o 2 0 2 14598.03 15070.10 628.09 o 6 0 2 3694.24 3471.25 201.55 o 8 0 2 40713.29 39133.46 2126.65 o 10 0 2 715.24 775.27 79.21 o 12 0 2 11865.68 12159.26 683.24 o 14 0 2 2615.31 2762.21 186.35 o 16 0 2 1231.33 1179.79 130.51 o 18 0 2 1011.54 1740.49 523.98 o -19 1 2 144.52 190.50 88.72 o -17 1 2 85.99 118.38 102.50 o -15 1 2 117.85 -58.25 141.84 o -13 1 2 267.41 268.14 100.84 o -11 1 2 234.11 512.45 71.89 o -9 1 2 5.11 76.94 20.13 o -7 1 2 5369.27 5159.09 232.55 o -5 1 2 3239.50 3279.18 164.83 o -3 1 2 11756.57 11201.16 433.68 o -1 1 2 20512.77 20754.27 754.00 o 1 1 2 4954.40 5049.81 187.37 o 3 1 2 26846.38 27577.36 913.87 o 5 1 2 480.42 493.14 33.52 o 7 1 2 9998.82 10145.06 543.54 o 9 1 2 153.16 154.97 28.60 o 11 1 2 1347.26 1236.99 68.96 o 13 1 2 396.29 596.52 54.97 o 15 1 2 14.04 38.99 42.53 o 17 1 2 103.08 62.18 57.88 o -18 2 2 951.46 995.43 202.96 o -16 2 2 58.92 123.90 70.82 o -14 2 2 1143.03 1034.41 84.09 o -12 2 2 3051.02 2576.79 155.14 o -10 2 2 494.32 411.01 76.84 o -8 2 2 17638.57 15362.91 880.78 o -6 2 2 19014.33 16722.53 926.60 o -4 2 2 28248.94 26112.01 1144.77 o -2 2 2 40222.74 40880.99 2213.73 o 0 2 2 115.20 185.05 16.02 o 8 2 2 16670.10 16307.79 720.27 o 10 2 2 255.06 283.15 57.33 o 12 2 2 4337.69 4344.34 210.89 o 14 2 2 365.30 482.48 80.55 o 16 2 2 245.82 374.05 69.73 o 18 2 2 264.02 291.66 74.34 o -17 3 2 1221.65 1319.93 117.76 o -15 3 2 16.06 -38.72 111.37 o -13 3 2 5335.03 4353.47 234.59 o -11 3 2 4476.32 3702.35 171.58 o -9 3 2 7799.70 7057.57 279.25 o -7 3 2 37257.07 34501.16 1890.68 o -5 3 2 3770.76 3758.83 232.07 o -3 3 2 65945.67 66163.65 3582.45 o -1 3 2 2282.70 2218.86 104.33 o 1 3 2 21617.54 22262.54 974.30 o 3 3 2 34224.99 36665.59 1598.63 o 5 3 2 202.29 234.16 38.39 o 7 3 2 25016.84 24789.94 908.67 o 9 3 2 4425.77 4303.83 180.19 o 11 3 2 3947.34 3813.68 163.94 o 13 3 2 5379.00 4973.63 321.80 o 15 3 2 48.84 55.48 53.10 o 17 3 2 1561.36 1410.86 111.12 o -18 4 2 0.23 83.85 125.43 o -16 4 2 11.94 20.75 102.72 o -14 4 2 12.62 -109.81 174.66 o -12 4 2 79.96 -55.38 76.77 o -10 4 2 83.07 100.75 124.76 o -8 4 2 466.03 359.52 88.29 o -6 4 2 7.56 -35.83 35.83 o -4 4 2 1194.42 1374.25 142.03 o -2 4 2 487.27 604.12 59.53 o 0 4 2 371.80 509.53 32.12 o 2 4 2 678.89 744.07 46.03 o 4 4 2 62.84 121.79 21.31 o 6 4 2 110.71 108.22 34.55 o 8 4 2 213.38 276.81 38.24 o 10 4 2 3.89 -23.94 50.72 o 12 4 2 79.90 123.26 59.95 o 14 4 2 0.55 -37.26 66.04 o 16 4 2 5.73 20.18 77.89 o -17 5 2 573.12 441.62 139.87 o -15 5 2 0.81 -175.90 236.08 o -13 5 2 2483.56 2390.23 420.33 o -11 5 2 2614.53 2300.16 188.93 o -9 5 2 3027.17 2696.19 201.63 o -7 5 2 22602.83 22420.48 1268.68 o -5 5 2 430.48 502.71 73.13 o -3 5 2 40404.62 41880.02 2275.98 o -1 5 2 5253.04 5358.23 253.46 o 1 5 2 16942.49 18141.14 1038.24 o 3 5 2 27345.51 30733.00 1339.00 o 5 5 2 736.61 787.84 52.95 o 7 5 2 18386.39 19471.97 1487.49 o 9 5 2 1876.22 2136.79 270.63 o 11 5 2 3099.57 2934.70 199.98 o 13 5 2 2844.38 2723.16 193.38 o 15 5 2 68.91 123.20 134.35 o -16 6 2 292.43 -91.44 387.71 o -14 6 2 1059.59 1237.12 164.63 o -12 6 2 2038.15 1915.50 226.48 o -10 6 2 297.59 318.59 93.78 o -8 6 2 6563.41 6472.28 400.30 o -6 6 2 1513.26 1583.80 163.14 o -4 6 2 8238.16 8361.27 482.58 o -2 6 2 9380.88 9344.59 525.24 o 0 6 2 1177.60 1181.01 62.29 o 2 6 2 11993.68 11586.86 538.38 o 4 6 2 1018.91 1251.95 165.06 o 6 6 2 3800.52 4149.70 254.46 o 8 6 2 2032.49 2193.26 274.47 o 10 6 2 0.53 5.06 53.25 o 12 6 2 790.92 863.41 114.76 o 14 6 2 487.52 468.32 153.55 o -15 7 2 0.29 93.99 241.84 o -13 7 2 519.52 394.89 155.47 o -11 7 2 247.53 364.89 174.66 o -9 7 2 295.33 358.18 209.21 o -7 7 2 1788.88 1764.88 264.87 o -5 7 2 37.78 97.47 58.12 o -3 7 2 2280.88 2399.48 132.19 o -1 7 2 1625.35 1524.75 115.34 o 1 7 2 570.16 753.53 84.14 o 3 7 2 3413.54 3397.04 182.35 o 5 7 2 1.08 -78.25 107.48 o 7 7 2 1508.84 1550.82 184.26 o 9 7 2 214.78 130.51 95.97 o 11 7 2 146.89 -19.42 299.42 o 13 7 2 292.75 276.38 149.71 o -12 8 2 1801.78 2188.12 725.51 o -10 8 2 0.08 59.10 103.67 o -8 8 2 5075.49 5621.67 823.40 o -6 8 2 2614.27 2672.54 378.11 o -4 8 2 4683.08 4392.52 282.25 o -2 8 2 8536.47 7593.98 458.70 o 0 8 2 95.36 97.21 50.16 o 2 8 2 9026.92 8366.98 504.85 o 4 8 2 2137.14 2081.29 155.92 o 6 8 2 2903.59 2739.79 166.06 o 8 8 2 2886.67 2851.08 229.41 o 10 8 2 3.64 -74.07 193.85 o 12 8 2 1286.04 1524.40 370.43 o -11 9 2 34.56 262.46 203.45 o -9 9 2 61.70 168.90 119.00 o -7 9 2 363.68 552.97 94.96 o -5 9 2 40.65 8.41 56.23 o -3 9 2 705.25 798.31 99.05 o -1 9 2 5.51 12.11 67.18 o 1 9 2 308.04 321.32 128.60 o 3 9 2 201.61 170.44 61.03 o 5 9 2 5.39 40.22 82.53 o 7 9 2 264.91 363.47 92.13 o 9 9 2 34.85 122.84 122.84 o 11 9 2 60.44 337.80 165.06 o -8 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